65280061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 4 10 5 11 25 8 10 8 7 9 22 8 12 13 14 10 23 24 16 17 15 26 27 28 29 30 31 32 33 34 35 36 18 37 38 19 39 20 40 41 42 43 21 44 21 45 46 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 2 7 9 22 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 5.5211 4.5981 7.1391 5.8301 5.4641 7.4179 6.3301 6.8301 5.4641 6.3301 3.732 8.0057 6.6089 8.2269 2.866 6.3301 4.5981 2 6.3301 4.5981 5.4641 5.4641 6.5422 6.9407 4.5981 3.3335 4.1306 8.5073 8.3701 7.5041 6.9733 6.1073 6.2445 7.8625 8.7285 8.5914 3.2646 2.4675 6.8671 4.0611 1.69 1.4631 2.31 6.8671 4.0611 5.4641 1.2594 -0.3284 1.2594 2.2104 -0.8284 3.0194 -0.3284 2.2104 -1.8284 0.6716 -0.8284 3.8284 3.6072 2.4316 -0.3284 -2.3284 -2.3284 -0.8284 -3.3284 -3.3284 -3.8284 -0.2084 -0.911 -0.2208 0.2916 -1.3034 -1.3034 3.464 4.33 4.1929 4.1088 3.9716 3.1056 1.93 2.0672 2.9332 0.1465 0.1465 -2.0184 -2.0184 -0.2915 -1.1384 -1.3654 -3.6384 -3.6384 -4.4484 8 8 8 8 8 3 8 8 8 8 8 8 1 1 3 3 4 5 9 9 16 17 19 20 4 10 8 10 8 7 16 17 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B000040000000000000000000000000016000000030000000000000000001C000001C04104000000E28C15B04331086C81000A4022262240082D0092000A809888038048888282280D9118420086090028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(3-<I>tert</I>-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenylethyl]propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1-phenyl-ethyl]-propyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H25N3S/c1-5-11-18-14(13-9-7-6-8-10-13)12-15-19-16(20-21-15)17(2,3)4/h6-10,14,18H,5,11-12H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GUIXEWYIDWHKCO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.17691898 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H25N3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(CC1=NC(=NS1)C(C)(C)C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(CC1=NC(=NS1)C(C)(C)C)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 303.17691898 21 1 0 1 0 0 0 0 1 -1